Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Origin of the large band-gap bowing in highly mismatched semiconductor alloys

Visible-light absorption and large band-gap bowing of GaN1−xSbx from first principles

Applicability of the Ga(Sbx)N1−x alloys for practical realization of photoelectrochemical water splitting is investigated using first-principles density functional theory incorporating the local density approximation and generalized gradient approximation plus the Hubbard U parameter formalism. Our calculations reveal that a relatively small concentration of Sb impurities is sufficient to achie...

First principles elaboration of low band gap ladder-type polymers.

Ladder-type polymers, obtained by small modifications of the atomic structure of ladder-type polythiophene, are studied using density-functional theory calculations. Within the local-density and GW approximations, it is found that upon a simple substitution of the sulfur atoms by nitrogen and boron atoms, the band structure of the resulting polymer exhibits band overlap between the occupied and...

Corrigendum: Impurity Resonant States p-type Doping in Wide-Band-Gap Nitrides

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Impurity Resonant States p-type Doping in Wide-Band-Gap Nitrides

In this work, a new strategy for achieving efficient p-type doping in high bandgap nitride semiconductors to overcome the fundamental issue of high activation energy has been proposed and investigated theoretically, and demonstrated experimentally. Specifically, in an AlxGa(1-x)N/GaN superlattice structure, by modulation doping of Mg in the AlxGa(1-x)N barriers, high concentration of holes are ...